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PUBCHEM-ZINC02002729

 MMsINC code: MMs02844526
Type: Ionized
Formula: C14H19N2O+
SMILES:   O(C)c1c2[nH]cc(c2ccc1)CC[NH2+]C1CC1
InChI:   InChI=1/C14H18N2O/c1-17-13-4-2-3-12-10(9-16-14(12)13)7-8-15-11-5-6-11/h2-4,9,11,15-16H,5-8H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.6225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.319 g/mol  logS: -2.05512  SlogP: 1.44477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0598316  Sterimol/B1: 2.95381  Sterimol/B2: 4.17295  Sterimol/B3: 4.31656
  Sterimol/B4: 5.02313  Sterimol/L: 15.9901 
 
 Surface and Volume Properties
  Accessible surface: 497.723  Positive charged surface: 369.364  Negative charged surface: 123.637  Volume: 247.625
  Hydrophobic surface: 377.387  Hydrophilic surface: 120.336
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02844525
PUBCHEM-ZINC02002729